85_At: OK: Delta=0.50, Delta_1=1.61
87_Fr: OK: Delta=0.13, Delta_1=1.80
88_Ra: OK: Delta=0.48, Delta_1=2.73
89_Ac: OK: Delta=0.79, Delta_1=2.23
90_Th: OK: Delta=0.61, Delta_1=0.98
91_Pa: OK: Delta=0.49, Delta_1=0.60
92_U: OK: Delta=0.41, Delta_1=0.47
93_Np: OK: Delta=0.82, Delta_1=0.94
94_Pu: OK: Delta=0.41, Delta_1=1.35
95_Am: OK: Delta=0.14, Delta_1=0.47
96_Cm: OK: Delta=1.27, Delta_1=3.60
97_Bk: OK: Delta=0.24, Delta_1=0.43
98_Cf: OK: Delta=0.13, Delta_1=0.45
99_Es: OK: Delta=0.51, Delta_1=2.21
100_Fm: OK: Delta=2.54, Delta_1=15.96
101_Md: OK: Delta=1.80, Delta_1=12.21
102_No: OK: Delta=0.03, Delta_1=0.14
103_Lr: OK: Delta=0.43, Delta_1=1.03
=========
Begin_SHE
=========
104_Rf: OK: Delta=1.46, Delta_1=1.97
105_Db: OK: Delta=3.40, Delta_1=2.77
106_Sg: OK: Delta=1.41, Delta_1=0.88
107_Bh: OK: Delta=1.53, Delta_1=0.77
108_Hs: OK: Delta=0.66, Delta_1=0.31
109_Mt: OK: Delta=2.80, Delta_1=1.44
110_Ds: OK: Delta=0.98, Delta_1=0.66
111_Rg: OK: Delta=1.86, Delta_1=2.15
112_Cn: OK: Delta=0.18, Delta_1=4.55
113_Nh: OK: Delta=1.18, Delta_1=4.85
114_Fl: OK: Delta=0.44, Delta_1=1.14
115_Mc: OK: Delta=1.55, Delta_1=2.77
116_Lv: OK: Delta=2.27, Delta_1=3.75
117_Ts: OK: Delta=2.18, Delta_1=5.42
119_Uue: OK: Delta=0.44, Delta_1=5.02
120_Ubn: OK: Delta=0.29, Delta_1=2.26
All AE are fine and the EOS looks perfect and were obtained with TZ2P
Spin Orbit Coupling no Spin Polarization collinear (Z) for ferromagnetic case (restricted no magnetic case) Smearing Fermi-Dirac 0.001 Ha K-points 15 x 15 x 15
- Delta-Gauge (meV) (FCC system)
- Delta_1-Gauge (meV) (FCC system)
- Difference between V0 B0 and B0' obtained with AE and PW (FCC system)